3-iminobutyl 4-methoxybenzoate

C12H15NO3 — CID 175881031

IUPAC3-iminobutyl 4-methoxybenzoate
SMILES[H]/N=C(\C)CCOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H15NO3/c1-9(13)7-8-16-12(14)10-3-5-11(15-2)6-4-10/h3-6,13H,7-8H2,1-2H3/b13-9+
InChIKeyREOPUWPMVYFZHA-UKTHLTGXSA-N
MW221.26 g/mol
LogP2.28
Rot. Bonds5

About 3-iminobutyl 4-methoxybenzoate

3-iminobutyl 4-methoxybenzoate (PubChem CID 175881031) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-iminobutyl 4-methoxybenzoate.

Molecular Properties

Compound Name3-iminobutyl 4-methoxybenzoate
PubChem CID175881031
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-iminobutyl 4-methoxybenzoate
SMILES[H]/N=C(\C)CCOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H15NO3/c1-9(13)7-8-16-12(14)10-3-5-11(15-2)6-4-10/h3-6,13H,7-8H2,1-2H3/b13-9+
InChIKeyREOPUWPMVYFZHA-UKTHLTGXSA-N
XLogP2.28
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
hex-3-ynyl 4-methoxybenzoate
CID 122365830
icosyl 4-methoxybenzoate
CID 71438594
5-bromopentyl 4-methoxybenzoate
CID 164687331
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
2-(4-methoxyphenoxy)ethyl 4-acetamidobenzoate
CID 7654087
11-acetylsulfanylundecyl 4-methoxybenzoate
CID 56605061
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130305051

Frequently Asked Questions

What is the IUPAC name of 3-iminobutyl 4-methoxybenzoate?
The IUPAC name of 3-iminobutyl 4-methoxybenzoate (CID 175881031) is 3-iminobutyl 4-methoxybenzoate.
What is the SMILES notation for 3-iminobutyl 4-methoxybenzoate?
The canonical SMILES for 3-iminobutyl 4-methoxybenzoate is [H]/N=C(\C)CCOC(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-iminobutyl 4-methoxybenzoate?
The InChIKey is REOPUWPMVYFZHA-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(13)7-8-16-12(14)10-3-5-11(15-2)6-4-10/h3-6,13H,7-8H2,1-2H3/b13-9+.
What are the key properties of 3-iminobutyl 4-methoxybenzoate?
3-iminobutyl 4-methoxybenzoate has a molecular weight of 221.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminobutyl 4-methoxybenzoate is sourced from PubChem (CID 175881031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).